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Nano Research 2020, 13(11): 2925-2932 https://doi.org/10.1007/s12274-020-2949-8
Research Article | Issue | Published: 20 July 2020

Activity origin and design principles for atomic vanadium anchoring on phosphorene monolayer for nitrogen reduction reaction

Show Author's Information Xiongyi Liang,  Xiangxuan Deng,  Chen Guo,  Chi-Man Lawrence Wu( )
Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong, China
Keywords:
density functional theory, transition metal, phosphorene, high-throughput screening, electronic descriptor, single atomic catalyst
Topics:
AmmoniaCatalyst activityDensity functional theoryElectrocatalystsElectronic propertiesMonolayersNitrogenPrecious metalsVanadium
Cite this article:
Liang X, Deng X, Guo C, et al. Activity origin and design principles for atomic vanadium anchoring on phosphorene monolayer for nitrogen reduction reaction. Nano Research, 2020, 13(11): 2925-2932. https://doi.org/10.1007/s12274-020-2949-8
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Abstract Full text Electronic supplementary material About this article

Conversion of inert N2 molecules into NH3 via electrochemical methods is an environmentally friendly alternative to replace the traditional Haber-Bosch process. However, the development of highly efficient catalyst is still challenging. Herein, we report a density functional theory (DFT) based high-throughput screening to investigate the potential of 23 atomic transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, W, Pt and Au) supported on phosphorene monolayer as electrocatalyst for nitrogen reduction reaction (NRR). Our theoretical results demonstrate that V single atom anchoring on phosphorene monolayer exhibits good thermal stability, selectivity and excellent catalytic activity with a low overpotential of 0.18 V. Importantly, rational design principles and electronic descriptor between the intrinsic electronic properties and activation barrier have been developed. Our work offers a new promising noble metal-free catalyst for NRR and reveals profound insights into the activity origin to guide further design.


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Electronic supplementary material
About this article

Activity origin and design principles for atomic vanadium anchoring on phosphorene monolayer for nitrogen reduction reaction

Show Author's information Xiongyi Liang, Xiangxuan Deng, Chen Guo, Chi-Man Lawrence Wu( )
Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong, China

Abstract

Conversion of inert N2 molecules into NH3 via electrochemical methods is an environmentally friendly alternative to replace the traditional Haber-Bosch process. However, the development of highly efficient catalyst is still challenging. Herein, we report a density functional theory (DFT) based high-throughput screening to investigate the potential of 23 atomic transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, W, Pt and Au) supported on phosphorene monolayer as electrocatalyst for nitrogen reduction reaction (NRR). Our theoretical results demonstrate that V single atom anchoring on phosphorene monolayer exhibits good thermal stability, selectivity and excellent catalytic activity with a low overpotential of 0.18 V. Importantly, rational design principles and electronic descriptor between the intrinsic electronic properties and activation barrier have been developed. Our work offers a new promising noble metal-free catalyst for NRR and reveals profound insights into the activity origin to guide further design.

Keywords: density functional theory, transition metal, phosphorene, high-throughput screening, electronic descriptor, single atomic catalyst

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Publication history
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Publication history

Received: 08 March 2020
Revised: 19 June 2020
Accepted: 23 June 2020
Published: 20 July 2020
Issue date: November 2020

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© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2020
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